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BDBM43380

E3L002173
Internal ID: BDB002173
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002173/BDB002173.sdf
Basic Properties
Compound ID
E3L002173
Internal ID
BDB002173
Molecular formula
C21H23N3O6S
Molecular weight
445.497000
Exact mass
445.130756
XLogP
1.3980
TPSA
113.0900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 149430.00000000 nM
1 activity record(s) imported
InChIKey
BIYUXDKFQVZQMP-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1
Aliases
BDBM43380 (preferred) [2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (source_name) BDBM43380 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM43380 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43380 Open - 10.7270/Q21J984Z
PubChem CID2475617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)N2CCc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002173/BDB002173.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002173/BDB002173.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002173/BDB002173.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002173/BDB002173.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002173/BDB002173.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43380 EC50 149430 nM Low DOI: 10.7270/Q21J984Z 1